2-[(2S)-2-aminohexanoyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 433577
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1cc2CN(C(=O)[C@@H](N)CCCC)CCc2cc1
• Canonical SMILES: CCCC[C@@H](C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1noc(c1)C)N
• InChI: InChI=1S/C19H26N4O4S/c1-3-4-5-17(20)19(24)23-9-8-14-6-7-16(11-15(14)12-23)28(25,26)22-18-10-13(2)27-21-18/h6-7,10-11,17H,3-5,8-9,12,20H2,1-2H3,(H,21,22)/t17-/m0/s1
• InChIKey: HAKWVFAQDLZBFP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-aminohexanoyl]-N-(5-methyl-1,2-oxazol-3-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-[(2S)-2-aminohexanoyl]-N-(5-methyl-1,2-oxazol-3-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(5-methylisoxazol-3-yl)-2-L-norleucyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 5.8248324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52818483
• LogD (pH = 7.4): 0.9986558
• Log P: 0.98547256
• 摩尔折射率: 107.4985 cm^3
• 极化性: 41.556923 Å^3
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.56
• LOG S: -4.35
• 极化表面积: 118.53 Å^2
• 可自由旋转的化学键: 6